Example: Bond Orders

Download BondOrder.run

#!/bin/sh


# With the key BONDORDER a bond order analysis is performed based on SFOs. Note
# that symmetry used in the calculation should be NOSYM. 


$ADFBIN/adf <<eor
  title benzene BP/SZ bondorders tol=0.05
  atoms Z-matrix
   C  0 0 0
   C  1 0 0  1.38476576
   C  2 1 0  1.38476576 120.0
   C  3 2 1  1.38476576 120.0 0.0
   C  4 3 2  1.38476576 120.0 0.0
   C  5 4 3  1.38476576 120.0 0.0
   H  2 1 3  1.07212846 120.0 180.0
   H  3 2 4  1.07212846 120.0 180.0
   H  4 3 5  1.07212846 120.0 180.0
   H  5 4 3  1.07212846 120.0 180.0
   H  6 5 4  1.07212846 120.0 180.0
   H  1 2 3  1.07212846 120.0 180.0
  end
  basis
   Type SZ
   Core None
  end
  symmetry NOSYM
  xc
    gga becke perdew
  end
  bondorder tol=0.05 printall
  noprint sfo
eor
mv TAPE21 benzene.t21
rm logfile

$ADFBIN/adf <<eor
  title ethylene BP/SZ bondorders-standard output
  atoms
   C               0.0000    0.0000    0.0000
   C               1.3319    0.0000    0.0000
   H              -0.5723    0.9299    0.0000
   H              -0.5725   -0.9297    0.0000
   H               1.9043    0.9298    0.0000
   H               1.9042   -0.9298    0.0000
  end
  basis
   Type SZ
   Core None
  end
  symmetry NOSYM
  xc
   gga becke perdew
  end
  bondorder
  noprint sfo
eor
mv TAPE21 ethelene.t21
rm logfile

$ADFBIN/adf <<eor
  title Cr2 BP/TZP - bondorder - standard printout
  atoms
   Cr 0.0 0.0 -0.8
   Cr 0.0 0.0  0.8
  end
  basis
   Type TZP
   Core None
  end
  symmetry NOSYM
  xc
   gga becke perdew
  end
  geometry
    Converge grad=0.0001
  end
  bondorder
  noprint sfo
eor

mv TAPE21 Cr2.t21
rm logfile

$ADFBIN/adf <<eor
  title Mo2 BP/TZP - bondorder - standard printout
  atoms
   Mo 0.0 0.0 -1.0
   Mo 0.0 0.0  1.0
  end
  basis
   Type TZP
   Core Small
  end
  symmetry NOSYM
  relativistic scalar ZORA
  xc
   gga becke perdew
  end
  geometry
  end
  bondorder
  noprint sfo
eor

mv TAPE21 Mo2.t21
rm logfile


$ADFBIN/adf <<eor
  title NaCl BP/TZP - bondorder - standard printout
  atoms
   Na 0.0 0.0 0.0
   Cl 0.0 0.0 2.377
  end
  basis
   Type DZP
   Core None
  end
  symmetry NOSYM
  xc
   gga becke perdew
  end
  bondorder printall
  noprint sfo
eor

mv TAPE21 NaCl.t21
rm logfile